(1R,3S,3aR,6aS)-3-benzyl-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C27H23ClN2O5 — CID 100893238

IUPAC(1R,3S,3aR,6aS)-3-benzyl-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@](Cc1ccccc1)(C(=O)O)N[C@H]2c1ccccc1Cl
InChIInChI=1S/C27H23ClN2O5/c1-35-20-14-8-7-13-19(20)30-24(31)21-22(25(30)32)27(26(33)34,15-16-9-3-2-4-10-16)29-23(21)17-11-5-6-12-18(17)28/h2-14,21-23,29H,15H2,1H3,(H,33,34)/t21-,22-,23-,27-/m0/s1
InChIKeyWOVCVODVQGICEP-FAWUNYRSSA-N
MW490.94 g/mol
LogP3.86
Rot. Bonds6

About (1R,3S,3aR,6aS)-3-benzyl-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

(1R,3S,3aR,6aS)-3-benzyl-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 100893238) has the molecular formula C27H23ClN2O5 and a molecular weight of 490.94 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-3-benzyl-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,3aR,6aS)-3-benzyl-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID100893238
Molecular FormulaC27H23ClN2O5
Molecular Weight490.94 g/mol
Exact Mass490.13
IUPAC Name(1R,3S,3aR,6aS)-3-benzyl-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@](Cc1ccccc1)(C(=O)O)N[C@H]2c1ccccc1Cl
InChIInChI=1S/C27H23ClN2O5/c1-35-20-14-8-7-13-19(20)30-24(31)21-22(25(30)32)27(26(33)34,15-16-9-3-2-4-10-16)29-23(21)17-11-5-6-12-18(17)28/h2-14,21-23,29H,15H2,1H3,(H,33,34)/t21-,22-,23-,27-/m0/s1
InChIKeyWOVCVODVQGICEP-FAWUNYRSSA-N
XLogP3.86
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aS)-3-benzyl-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of (1R,3S,3aR,6aS)-3-benzyl-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 100893238) is (1R,3S,3aR,6aS)-3-benzyl-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (1R,3S,3aR,6aS)-3-benzyl-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for (1R,3S,3aR,6aS)-3-benzyl-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@](Cc1ccccc1)(C(=O)O)N[C@H]2c1ccccc1Cl.
What is the InChIKey of (1R,3S,3aR,6aS)-3-benzyl-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is WOVCVODVQGICEP-FAWUNYRSSA-N. The full InChI is InChI=1S/C27H23ClN2O5/c1-35-20-14-8-7-13-19(20)30-24(31)21-22(25(30)32)27(26(33)34,15-16-9-3-2-4-10-16)29-23(21)17-11-5-6-12-18(17)28/h2-14,21-23,29H,15H2,1H3,(H,33,34)/t21-,22-,23-,27-/m0/s1.
What are the key properties of (1R,3S,3aR,6aS)-3-benzyl-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
(1R,3S,3aR,6aS)-3-benzyl-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 490.94 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,6aS)-3-benzyl-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 100893238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).